MMsINC Database Search


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MMsINC code: MMs03104054

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1n(nc(-c2ccccc2)c1CO)-c1ccccc1

InChI:

InChI=1/C16H13ClN2O/c17-16-14(11-20)15(12-7-3-1-4-8-12)18-19(16)13-9-5-2-6-10-13/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2615 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.75054	SlogP: 3.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0472746	Sterimol/B1: 2.715	Sterimol/B2: 3.0461	Sterimol/B3: 3.12646
Sterimol/B4: 6.60068	Sterimol/L: 15.1926

Surface and Volume Properties
Accessible surface: 502.948	Positive charged surface: 251.813	Negative charged surface: 251.135	Volume: 267.25
Hydrophobic surface: 434.333	Hydrophilic surface: 68.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.